Hannover 2020 – scientific programme

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MO: Fachverband Molekülphysik

MO 15: MO Poster 3

MO 15.9: Poster

Wednesday, March 11, 2020, 17:00–19:00, Empore Lichthof

Quantum chemical studies on chromone/alcohol aggregates - a carbonyl balance for dispersion interactions — •Patrick H. Strebert and Markus Gerhards — Physical Chemistry, TU Kaiserslautern and State Research Center OPTIMAS, Erwin-Schrödiger-Straße 52, 67663 Kaiserslautern

Dispersion forces have often been underestimated in the description of intra- and intermolecular interactions. It is one goal to probe dispersion interactions in dimers with two or more possible binding motifs systematically. In this work, chromone was investigated by quantum chemical methods to examine the binding preference of different aggregating alcohols to the two free electron pairs of the carbonyl group. The balance between dispersion and electrostatic forces can be the deciding factor for the preference of a certain pocket and is difficult to model with current methods. Furthermore, this system is designed to probe weak C-H interactions which further influence the energetic order. Results from different dispersion corrected density functional theory approaches were compared to higher level theory leading to interesting trends.